ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate

C25H29N3O4S2 — CID 3697752

IUPACethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(C=C3SC(=S)N(CC)C3=O)c(=O)n(CC)c3ccccc23)CC1
InChIInChI=1S/C25H29N3O4S2/c1-4-27-19-10-8-7-9-17(19)21(26-13-11-16(12-14-26)24(31)32-6-3)18(22(27)29)15-20-23(30)28(5-2)25(33)34-20/h7-10,15-16H,4-6,11-14H2,1-3H3
InChIKeyRQIFJVSLEDCJLM-UHFFFAOYSA-N
MW499.66 g/mol
LogP4.02
Rot. Bonds6

About ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate

ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate (PubChem CID 3697752) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate
PubChem CID3697752
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Nameethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(C=C3SC(=S)N(CC)C3=O)c(=O)n(CC)c3ccccc23)CC1
InChIInChI=1S/C25H29N3O4S2/c1-4-27-19-10-8-7-9-17(19)21(26-13-11-16(12-14-26)24(31)32-6-3)18(22(27)29)15-20-23(30)28(5-2)25(33)34-20/h7-10,15-16H,4-6,11-14H2,1-3H3
InChIKeyRQIFJVSLEDCJLM-UHFFFAOYSA-N
XLogP4.02
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[1-ethyl-2-oxo-3-[(4-oxo-3-pentyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperidine-4-carboxamide
CID 3738089
1-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1-methyl-2-oxoquinolin-4-yl]piperidine-4-carboxamide
CID 3846834
3-ethyl-5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3802946
3-benzyl-5-[(1-ethyl-2-oxo-4-pyrrolidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3266704
5-[[1-ethyl-4-(4-methylpiperidin-1-yl)-2-oxoquinolin-3-yl]methylidene]-3-(3-methylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4662892
5-[[4-(azepan-1-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3722452
5-[[4-(azepan-1-yl)-1-ethyl-2-oxoquinolin-3-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3812628
5-[(1-ethyl-2-oxo-4-thiomorpholin-4-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3849388
3-benzyl-5-[(1-ethyl-4-morpholin-4-yl-2-oxoquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3532494
ethyl 4-[1-methyl-2-oxo-3-[(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]quinolin-4-yl]piperazine-1-carboxylate
CID 3712375
5-[[1-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoquinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3845162
ethyl 1-[5-cyano-1-ethyl-4-methyl-6-oxo-3-[(Z)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-pyridinyl]piperidine-4-carboxylate
CID 6316034

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate (CID 3697752) is ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(C=C3SC(=S)N(CC)C3=O)c(=O)n(CC)c3ccccc23)CC1.
What is the InChIKey of ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate?
The InChIKey is RQIFJVSLEDCJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-4-27-19-10-8-7-9-17(19)21(26-13-11-16(12-14-26)24(31)32-6-3)18(22(27)29)15-20-23(30)28(5-2)25(33)34-20/h7-10,15-16H,4-6,11-14H2,1-3H3.
What are the key properties of ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate?
ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate has a molecular weight of 499.66 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-ethyl-3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-oxoquinolin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3697752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).